3-[(1,1-dioxothiolan-3-yl)-methylamino]butanehydrazide

C9H19N3O3S — CID 63574276

IUPAC3-[(1,1-dioxothiolan-3-yl)-methylamino]butanehydrazide
SMILESCC(CC(=O)NN)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H19N3O3S/c1-7(5-9(13)11-10)12(2)8-3-4-16(14,15)6-8/h7-8H,3-6,10H2,1-2H3,(H,11,13)
InChIKeyVSCIPHCJKPPSDE-UHFFFAOYSA-N
MW249.34 g/mol
LogP-1.13
Rot. Bonds4

About 3-[(1,1-dioxothiolan-3-yl)-methylamino]butanehydrazide

3-[(1,1-dioxothiolan-3-yl)-methylamino]butanehydrazide (PubChem CID 63574276) has the molecular formula C9H19N3O3S and a molecular weight of 249.34 g/mol. Its IUPAC name is 3-[(1,1-dioxothiolan-3-yl)-methylamino]butanehydrazide.

Molecular Properties

Compound Name3-[(1,1-dioxothiolan-3-yl)-methylamino]butanehydrazide
PubChem CID63574276
Molecular FormulaC9H19N3O3S
Molecular Weight249.34 g/mol
Exact Mass249.11
IUPAC Name3-[(1,1-dioxothiolan-3-yl)-methylamino]butanehydrazide
SMILESCC(CC(=O)NN)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H19N3O3S/c1-7(5-9(13)11-10)12(2)8-3-4-16(14,15)6-8/h7-8H,3-6,10H2,1-2H3,(H,11,13)
InChIKeyVSCIPHCJKPPSDE-UHFFFAOYSA-N
XLogP-1.13
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 5-1.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxybutanimidamide
CID 76883640
3-[(1-ethylpiperidin-4-yl)-methylamino]butanehydrazide
CID 55213277
2-[(1,1-dioxothiolan-3-yl)-methylamino]propanoic acid
CID 20985922
2-N-(1,1-dioxothiolan-3-yl)-2-N-methyl-1-N-prop-2-ynylpropane-1,2-diamine
CID 62568820
3-N-(1,1-dioxothiolan-3-yl)-3-N,2-dimethylbutane-1,3-diamine
CID 79408822
N-(1,1-dioxothiolan-3-yl)-N,3-dimethylbutanamide
CID 3450541
(2R)-2-amino-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 78971907
N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-propan-2-ylpropanediamide
CID 108940820
tert-butyl 2-[(1,1-dioxothiolan-3-yl)-methylamino]propanoate
CID 64689345
N,N'-bis(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
CID 108949171
3-amino-1-(1,1-dioxothiolan-3-yl)-1-methylthiourea
CID 82287182
(2R)-2-amino-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide
CID 78973243

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothiolan-3-yl)-methylamino]butanehydrazide?
The IUPAC name of 3-[(1,1-dioxothiolan-3-yl)-methylamino]butanehydrazide (CID 63574276) is 3-[(1,1-dioxothiolan-3-yl)-methylamino]butanehydrazide.
What is the SMILES notation for 3-[(1,1-dioxothiolan-3-yl)-methylamino]butanehydrazide?
The canonical SMILES for 3-[(1,1-dioxothiolan-3-yl)-methylamino]butanehydrazide is CC(CC(=O)NN)N(C)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[(1,1-dioxothiolan-3-yl)-methylamino]butanehydrazide?
The InChIKey is VSCIPHCJKPPSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O3S/c1-7(5-9(13)11-10)12(2)8-3-4-16(14,15)6-8/h7-8H,3-6,10H2,1-2H3,(H,11,13).
What are the key properties of 3-[(1,1-dioxothiolan-3-yl)-methylamino]butanehydrazide?
3-[(1,1-dioxothiolan-3-yl)-methylamino]butanehydrazide has a molecular weight of 249.34 g/mol, XLogP of -1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothiolan-3-yl)-methylamino]butanehydrazide is sourced from PubChem (CID 63574276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).